data_APZ # _chem_comp.id APZ _chem_comp.name 4-AMINOPHTHALHYDRAZIDE _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C8 H7 N3 O2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2000-03-24 _chem_comp.pdbx_modified_date 2011-06-04 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 177.160 _chem_comp.one_letter_code ? _chem_comp.three_letter_code APZ _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details ? _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1ENU _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal APZ N10 N10 N 0 1 Y N N 15.857 17.017 23.900 0.199 0.000 -2.576 N10 APZ 1 APZ C5 C5 C 0 1 Y N N 15.418 16.808 22.654 1.167 0.000 -1.639 C5 APZ 2 APZ O11 O11 O 0 1 N N N 14.255 16.450 22.463 2.337 -0.000 -1.968 O11 APZ 3 APZ C2 C2 C 0 1 Y N N 16.327 16.993 21.517 0.797 -0.000 -0.210 C2 APZ 4 APZ C6 C6 C 0 1 Y N N 15.913 16.794 20.185 1.762 -0.000 0.789 C6 APZ 5 APZ C12 C12 C 0 1 Y N N 16.818 16.995 19.133 1.375 0.000 2.114 C12 APZ 6 APZ C9 C9 C 0 1 Y N N 18.139 17.402 19.408 0.025 0.000 2.455 C9 APZ 7 APZ C4 C4 C 0 1 Y N N 18.552 17.607 20.733 -0.951 -0.005 1.462 C4 APZ 8 APZ C1 C1 C 0 1 Y N N 17.649 17.411 21.790 -0.571 0.000 0.130 C1 APZ 9 APZ C3 C3 C 0 1 Y N N 18.056 17.617 23.186 -1.572 0.000 -0.959 C3 APZ 10 APZ O8 O8 O 0 1 N N N 19.202 17.973 23.450 -2.759 0.000 -0.701 O8 APZ 11 APZ N7 N7 N 0 1 Y N N 17.167 17.420 24.164 -1.155 0.000 -2.240 N7 APZ 12 APZ N13 N13 N 0 1 N N N 19.014 17.598 18.390 -0.349 0.001 3.795 N13 APZ 13 APZ H10 H10 H 0 1 N N N 15.187 16.867 24.654 0.451 0.000 -3.513 H10 APZ 14 APZ H6 H6 H 0 1 N N N 14.878 16.480 19.965 2.811 0.000 0.531 H6 APZ 15 APZ H12 H12 H 0 1 N N N 16.491 16.833 18.091 2.124 0.000 2.892 H12 APZ 16 APZ H4 H4 H 0 1 N N N 19.587 17.922 20.943 -1.997 -0.009 1.729 H4 APZ 17 APZ H7 H7 H 0 1 N N N 17.490 17.578 25.118 -1.816 0.001 -2.950 H7 APZ 18 APZ H131 1H13 H 0 0 N N N 19.970 17.892 18.589 0.329 0.001 4.488 H131 APZ 19 APZ H132 2H13 H 0 0 N N N 18.602 18.261 17.733 -1.288 0.006 4.035 H132 APZ 20 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal APZ N10 C5 SING Y N 1 APZ N10 N7 SING Y N 2 APZ N10 H10 SING N N 3 APZ C5 O11 DOUB N N 4 APZ C5 C2 SING Y N 5 APZ C2 C6 DOUB Y N 6 APZ C2 C1 SING Y N 7 APZ C6 C12 SING Y N 8 APZ C6 H6 SING N N 9 APZ C12 C9 DOUB Y N 10 APZ C12 H12 SING N N 11 APZ C9 C4 SING Y N 12 APZ C9 N13 SING N N 13 APZ C4 C1 DOUB Y N 14 APZ C4 H4 SING N N 15 APZ C1 C3 SING Y N 16 APZ C3 O8 DOUB N N 17 APZ C3 N7 SING Y N 18 APZ N7 H7 SING N N 19 APZ N13 H131 SING N N 20 APZ N13 H132 SING N N 21 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor APZ SMILES ACDLabs 10.04 "O=C2c1c(ccc(N)c1)C(=O)NN2" APZ SMILES_CANONICAL CACTVS 3.341 "Nc1ccc2C(=O)NNC(=O)c2c1" APZ SMILES CACTVS 3.341 "Nc1ccc2C(=O)NNC(=O)c2c1" APZ SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1N)C(=O)NNC2=O" APZ SMILES "OpenEye OEToolkits" 1.5.0 "c1cc2c(cc1N)C(=O)NNC2=O" APZ InChI InChI 1.03 "InChI=1S/C8H7N3O2/c9-4-1-2-5-6(3-4)8(13)11-10-7(5)12/h1-3H,9H2,(H,10,12)(H,11,13)" APZ InChIKey InChI 1.03 HUDPLKWXRLNSPC-UHFFFAOYSA-N # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier APZ "SYSTEMATIC NAME" ACDLabs 10.04 6-amino-2,3-dihydrophthalazine-1,4-dione APZ "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 6-amino-2,3-dihydrophthalazine-1,4-dione # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site APZ "Create component" 2000-03-24 EBI APZ "Modify descriptor" 2011-06-04 RCSB #